1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole

C16H13ClF3N3 — CID 141189283

IUPAC1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole
SMILESCC(c1cc(C(F)(F)F)ccc1Cl)n1cc(-c2cc[nH]c2)cn1
InChIInChI=1S/C16H13ClF3N3/c1-10(14-6-13(16(18,19)20)2-3-15(14)17)23-9-12(8-22-23)11-4-5-21-7-11/h2-10,21H,1H3
InChIKeyYDXAGKYUYIYDNF-UHFFFAOYSA-N
MW339.75 g/mol
LogP5.16
Rot. Bonds3

About 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole

1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole (PubChem CID 141189283) has the molecular formula C16H13ClF3N3 and a molecular weight of 339.75 g/mol. Its IUPAC name is 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole.

Molecular Properties

Compound Name1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole
PubChem CID141189283
Molecular FormulaC16H13ClF3N3
Molecular Weight339.75 g/mol
Exact Mass339.08
IUPAC Name1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole
SMILESCC(c1cc(C(F)(F)F)ccc1Cl)n1cc(-c2cc[nH]c2)cn1
InChIInChI=1S/C16H13ClF3N3/c1-10(14-6-13(16(18,19)20)2-3-15(14)17)23-9-12(8-22-23)11-4-5-21-7-11/h2-10,21H,1H3
InChIKeyYDXAGKYUYIYDNF-UHFFFAOYSA-N
XLogP5.16
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.75
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-chloro-3-(difluoromethyl)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 118864313
3-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
CID 118864419
US10155727, Example 25
CID 118864153
US10155727, Example 24
CID 118864339
N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-amine
CID 56665854
US10155727, Example 29
CID 118864212
US10155727, Example 27
CID 137796696
2-(4-chlorophenyl)-2-pyrazol-1-yl-N-(pyridin-4-ylmethyl)ethanamine
CID 71859796
2-(4-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-2-pyrazol-1-ylethanamine
CID 71859798
2-(4-chlorophenyl)-2-pyrazol-1-yl-N-(pyridin-3-ylmethyl)ethanamine
CID 71975029
2-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-pyrazol-1-ylethanamine
CID 71975030
(1S)-1-(3-chlorophenyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-pyridin-3-ylethanamine
CID 171358941

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole?
The IUPAC name of 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole (CID 141189283) is 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole.
What is the SMILES notation for 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole?
The canonical SMILES for 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole is CC(c1cc(C(F)(F)F)ccc1Cl)n1cc(-c2cc[nH]c2)cn1.
What is the InChIKey of 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole?
The InChIKey is YDXAGKYUYIYDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3/c1-10(14-6-13(16(18,19)20)2-3-15(14)17)23-9-12(8-22-23)11-4-5-21-7-11/h2-10,21H,1H3.
What are the key properties of 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole?
1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole has a molecular weight of 339.75 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-(1H-pyrrol-3-yl)pyrazole is sourced from PubChem (CID 141189283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).